{"id":19894326,"url":"https://github.com/vescrity/gaussian_scan_gen","last_synced_at":"2026-06-09T03:03:04.125Z","repository":{"id":211548650,"uuid":"727125563","full_name":"Vescrity/gaussian_scan_gen","owner":"Vescrity","description":"根据指定格式生成批量任务文件。","archived":false,"fork":false,"pushed_at":"2023-12-09T08:27:53.000Z","size":83,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"master","last_synced_at":"2025-01-11T20:14:29.071Z","etag":null,"topics":["automation","chemistry","cpp","gaussian"],"latest_commit_sha":null,"homepage":"","language":"C++","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/Vescrity.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null}},"created_at":"2023-12-04T08:34:20.000Z","updated_at":"2024-04-27T04:22:57.000Z","dependencies_parsed_at":"2023-12-09T09:37:48.150Z","dependency_job_id":null,"html_url":"https://github.com/Vescrity/gaussian_scan_gen","commit_stats":null,"previous_names":["vescrity/scan_gen","vescrity/gaussian_scan_gen"],"tags_count":1,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Vescrity%2Fgaussian_scan_gen","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Vescrity%2Fgaussian_scan_gen/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Vescrity%2Fgaussian_scan_gen/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Vescrity%2Fgaussian_scan_gen/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/Vescrity","download_url":"https://codeload.github.com/Vescrity/gaussian_scan_gen/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":241322533,"owners_count":19944073,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["automation","chemistry","cpp","gaussian"],"created_at":"2024-11-12T18:33:14.755Z","updated_at":"2026-06-09T03:02:59.091Z","avatar_url":"https://github.com/Vescrity.png","language":"C++","funding_links":[],"categories":[],"sub_categories":[],"readme":"# scan_gen\n\n根据指定格式生成批量任务文件。\n\n## 目的\n\n为用于生成 `Gaussian` 批量任务设计。\n\n## 功能说明\n\n根据文件中指定的格式，对形如 `[$n]` 的字符串按一定规则替换。  \n具体请见 使用演示 。\n\n\n## 实例演示\n\n### 输入文件\n\n```\n%nproc=14\n%mem=6GB\n\n# PM6 opt(modredundant,calcall,loose) scf(tight,xqc)\n\ntitle\n\n0 1\n  7           0        0.465576   -1.362699   -0.000532\n  7           0       -1.370741    0.162891    0.000697\n  6           0       -0.527613    1.289222   -0.000120\n  6           0        0.806041    1.141185   -0.000368\n  6           0       -0.794467   -1.105832   -0.000229\n  6           0        1.446456   -0.235698    0.000539\n  1           0       -1.501903   -1.931707   -0.000865\n  1           0       -1.023092    2.252291   -0.000685\n  1           0        2.101229   -0.368137   -0.874027\n  1           0        [$1]   [$2]    0.97\n  1           0        1.449384    2.014953   -0.001203\n  1           0       -2.371133    0.266017    0.000000\n\n1 F\n2 F\n3 F\n4 F\n5 F\n6 F\n7 F\n8 F\n9 F\n10 F\n11 F\n12 F\n\n--Link1--\n\n```\n\n### 操作\n\n```\nEnter input filepath: scan_org.gjf\nFound max(n)=2.\nPlease enter the `Start` `Step` `End`, `End` should be a bit 'larger'. \n[$1]:-2.4 0.4 2.41\n[$2]:-2.4 0.4 2.41\nEnter output filepath: out.gjf\n```\n\n### 输出文件\n\n![Alt text](img/image.png)\n\n\n\n## 使用说明\n\n\n### 编译构建\n\n以 `GNU/Linux` 环境为例。\n\n```bash\n./build.sh\n```\n\n`Windows` 执行 `build.bat`。功能未经测试。  \n\n编译所得程序位于 `build` 文件夹中。\n\n### 输入文件编写\n\n#### 简单的例子\n\n在与程序同目录下，创建 `a.txt` 文件\n\n```\n[$1] [$2]\n---\n\n```\n执行程序：\n```bash\n./scan_gen\n```\n```\nEnter input filepath: a.txt\nFound max(n)=2.\nPlease enter the `Start` `Step` `End`, `End` should be a bit 'larger'. \n[$1]:1 1 3.1 \n[$2]:13 -1 10.9\nEnter output filepath: b.txt\n```\n查看输出文件 `b.txt` ，内容为：\n```\n1.000000 13.000000\n---\n2.000000 13.000000\n---\n3.000000 13.000000\n---\n1.000000 12.000000\n---\n2.000000 12.000000\n---\n3.000000 12.000000\n---\n1.000000 11.000000\n---\n2.000000 11.000000\n---\n3.000000 11.000000\n---\n\n```\n\n---\n\n#### 略复杂的例子\n\n在与程序同目录下，创建 `input.txt` 文件\n\n```\n01- [$1] [$2] [$3] -01\n02- [$1] [$1] [$1] -02\naa [$3] bb [$1] cc\n\n----\n\n```\n\n执行程序：\n```bash\n./scan_gen\n```\n\n```\nEnter input filepath: input.txt\nFound max(n)=3.\nPlease enter the `Start` `Step` `End`, `End` should be a bit 'larger'. \n[$1]:1 2 3.1\n[$2]:2 0.2 2.5\n[$3]:1 0.1 1.11\nEnter output filepath: out.txt\n```\n查看输出文件 `out.txt` ，内容为：\n\n```\n01- 1.000000 2.000000 1.000000 -01\n02- 1.000000 1.000000 1.000000 -02\naa 1.000000 bb 1.000000 cc\n\n----\n01- 3.000000 2.000000 1.000000 -01\n02- 3.000000 3.000000 3.000000 -02\naa 1.000000 bb 3.000000 cc\n\n----\n01- 1.000000 2.200000 1.000000 -01\n02- 1.000000 1.000000 1.000000 -02\naa 1.000000 bb 1.000000 cc\n\n----\n01- 3.000000 2.200000 1.000000 -01\n02- 3.000000 3.000000 3.000000 -02\naa 1.000000 bb 3.000000 cc\n\n----\n01- 1.000000 2.400000 1.000000 -01\n02- 1.000000 1.000000 1.000000 -02\naa 1.000000 bb 1.000000 cc\n\n----\n01- 3.000000 2.400000 1.000000 -01\n02- 3.000000 3.000000 3.000000 -02\naa 1.000000 bb 3.000000 cc\n\n----\n01- 1.000000 2.000000 1.100000 -01\n02- 1.000000 1.000000 1.000000 -02\naa 1.100000 bb 1.000000 cc\n\n----\n01- 3.000000 2.000000 1.100000 -01\n02- 3.000000 3.000000 3.000000 -02\naa 1.100000 bb 3.000000 cc\n\n----\n01- 1.000000 2.200000 1.100000 -01\n02- 1.000000 1.000000 1.000000 -02\naa 1.100000 bb 1.000000 cc\n\n----\n01- 3.000000 2.200000 1.100000 -01\n02- 3.000000 3.000000 3.000000 -02\naa 1.100000 bb 3.000000 cc\n\n----\n01- 1.000000 2.400000 1.100000 -01\n02- 1.000000 1.000000 1.000000 -02\naa 1.100000 bb 1.000000 cc\n\n----\n01- 3.000000 2.400000 1.100000 -01\n02- 3.000000 3.000000 3.000000 -02\naa 1.100000 bb 3.000000 cc\n\n----\n\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fvescrity%2Fgaussian_scan_gen","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fvescrity%2Fgaussian_scan_gen","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fvescrity%2Fgaussian_scan_gen/lists"}